6-chloro-7-methyl-4-oxo-N-[(2S)-2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]chromene-2-carboxamide

C27H31ClN2O3 — CID 35578842

IUPAC6-chloro-7-methyl-4-oxo-N-[(2S)-2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]chromene-2-carboxamide
SMILESCc1cc2oc(C(=O)NC[C@H](c3ccc(C(C)C)cc3)N3CCCCC3)cc(=O)c2cc1Cl
InChIInChI=1S/C27H31ClN2O3/c1-17(2)19-7-9-20(10-8-19)23(30-11-5-4-6-12-30)16-29-27(32)26-15-24(31)21-14-22(28)18(3)13-25(21)33-26/h7-10,13-15,17,23H,4-6,11-12,16H2,1-3H3,(H,29,32)/t23-/m1/s1
InChIKeyPIBXSHJKPDRTQB-HSZRJFAPSA-N
MW467.01 g/mol
LogP5.84
Rot. Bonds6

About 6-chloro-7-methyl-4-oxo-N-[(2S)-2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]chromene-2-carboxamide

6-chloro-7-methyl-4-oxo-N-[(2S)-2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]chromene-2-carboxamide (PubChem CID 35578842) has the molecular formula C27H31ClN2O3 and a molecular weight of 467.01 g/mol. Its IUPAC name is 6-chloro-7-methyl-4-oxo-N-[(2S)-2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]chromene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-7-methyl-4-oxo-N-[(2S)-2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]chromene-2-carboxamide
PubChem CID35578842
Molecular FormulaC27H31ClN2O3
Molecular Weight467.01 g/mol
Exact Mass466.20
IUPAC Name6-chloro-7-methyl-4-oxo-N-[(2S)-2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]chromene-2-carboxamide
SMILESCc1cc2oc(C(=O)NC[C@H](c3ccc(C(C)C)cc3)N3CCCCC3)cc(=O)c2cc1Cl
InChIInChI=1S/C27H31ClN2O3/c1-17(2)19-7-9-20(10-8-19)23(30-11-5-4-6-12-30)16-29-27(32)26-15-24(31)21-14-22(28)18(3)13-25(21)33-26/h7-10,13-15,17,23H,4-6,11-12,16H2,1-3H3,(H,29,32)/t23-/m1/s1
InChIKeyPIBXSHJKPDRTQB-HSZRJFAPSA-N
XLogP5.84
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.01
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-7-methyl-4-oxo-N-[(2R)-2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]chromene-2-carboxamide
CID 35578846
6-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-7-methyl-4-oxochromene-2-carboxamide
CID 35574019
6-chloro-7-methyl-N-[(2R)-2-(5-methylfuran-2-yl)-2-piperidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 26835057
N-[2-(4-tert-butylphenyl)-2-morpholin-4-ylethyl]-6-chloro-7-methyl-4-oxochromene-2-carboxamide
CID 45155229
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 43843779
6-chloro-N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 35574606
N-[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-6-methyl-4-oxochromene-2-carboxamide
CID 35574240
6,8-dimethyl-4-oxo-N-[2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]chromene-2-carboxamide;hydrochloride
CID 52988443
6-ethyl-N-[2-(4-ethylphenyl)-2-piperidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 50751394
6-ethyl-N-[(2S)-2-(4-ethylphenyl)-2-piperidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 35671586
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 45154972
6,7-dimethyl-4-oxo-N-[(2S)-2-piperidin-1-yl-2-thiophen-2-ylethyl]chromene-2-carboxamide
CID 35574665

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-methyl-4-oxo-N-[(2S)-2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]chromene-2-carboxamide?
The IUPAC name of 6-chloro-7-methyl-4-oxo-N-[(2S)-2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]chromene-2-carboxamide (CID 35578842) is 6-chloro-7-methyl-4-oxo-N-[(2S)-2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]chromene-2-carboxamide.
What is the SMILES notation for 6-chloro-7-methyl-4-oxo-N-[(2S)-2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]chromene-2-carboxamide?
The canonical SMILES for 6-chloro-7-methyl-4-oxo-N-[(2S)-2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]chromene-2-carboxamide is Cc1cc2oc(C(=O)NC[C@H](c3ccc(C(C)C)cc3)N3CCCCC3)cc(=O)c2cc1Cl.
What is the InChIKey of 6-chloro-7-methyl-4-oxo-N-[(2S)-2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]chromene-2-carboxamide?
The InChIKey is PIBXSHJKPDRTQB-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H31ClN2O3/c1-17(2)19-7-9-20(10-8-19)23(30-11-5-4-6-12-30)16-29-27(32)26-15-24(31)21-14-22(28)18(3)13-25(21)33-26/h7-10,13-15,17,23H,4-6,11-12,16H2,1-3H3,(H,29,32)/t23-/m1/s1.
What are the key properties of 6-chloro-7-methyl-4-oxo-N-[(2S)-2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]chromene-2-carboxamide?
6-chloro-7-methyl-4-oxo-N-[(2S)-2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]chromene-2-carboxamide has a molecular weight of 467.01 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-methyl-4-oxo-N-[(2S)-2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]chromene-2-carboxamide is sourced from PubChem (CID 35578842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).